libint-dev_1.1.5-1_amd64.deb

Description

libint-dev - Evaluate the integrals in modern atomic and molecular theory (devel)

Property

Value

Distribution

Debian 8 (Jessie)

Repository

Debian Main amd64

Package name

libint-dev

Package version

1.1.5

Package release

1

Package architecture

amd64

Package type

deb

Installed size

6.75 KB

Download size

1.44 MB

Official Mirror

ftp.br.debian.org

The LIBINT library is used to evaluate the traditional (electron repulsion)
and certain novel two-body matrix elements (integrals) over Cartesian
Gaussian functions used in modern atomic and molecular theory. The idea
of the library is to let computer write optimized code for computing
such integrals. There are two primary advantages to this: much less
human effort is required to write code for computing new integrals, and
code can be optimized specifically for a particular computer
architecture (e.g., vector processor).
LIBINT has been utilized to implement methods such as Hartree-Fock (HF)
and Kohn-Sham density functional theory (KS DFT), second-order
Moeller-Plesset perturbation theory (MP2), coupled cluster singles and
doubles (CCSD) method, as well as explicitly correlated R12 methods.
This package contains the development header files.